GENERAL INFO

Title: 000265979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22N2O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -616.220738733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0194 0.6332 0.1668 1.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8478 -87.0726 -84.5782 -6.1521 4.0300 0.3284

JOB |

Energies

Energy Value Units
SCF Done: -616.220671510 Eh
Zero-point correction 0.321362 Eh
Thermal correction to Energy 0.335996 Eh
Thermal correction to Enthalpy 0.336940 Eh
Thermal correction to Gibbs Free Energy 0.278751 Eh
Sum of electronic and zero-point Energies -615.899309 Eh
Sum of electronic and thermal Energies -615.884675 Eh
Sum of electronic and thermal Enthalpies -615.883731 Eh
Sum of electronic and thermal Free Energies -615.941921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0177 0.6561 0.0533 1.2120

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6564 -87.0448 -85.0089 -5.6616 4.8995 0.8244

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